# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/abdf9161-8a2d-4343-a389-3636cc8f68f3/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Sr3LaBr9 / Pc (7) / materials id 771955](https://mdr.nims.go.jp/datasets/6b7e77a9-d04f-4501-be88-4cdd06246ac5) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.660901480000000, 0.000000000000000, -0.006784500000000 ] # a - [ 0.000000000000000, 7.097467700000000, 0.000000000000000 ] # b - [ -1.031150500000000, 0.000000000000000, 29.898606510000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.333443190000000, 0.033489440000000, 0.931245320000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.295858170000000, 0.006260910000000, 0.692400970000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.333443190000000, 0.966510560000000, 0.431245320000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.295858170000000, 0.993739090000000, 0.192400970000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.678169530000000, 0.020743770000000, 0.568354600000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.715725130000000, 0.017321560000000, 0.807988120000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.678169530000000, 0.979256230000000, 0.068354600000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.715725130000000, 0.982678440000000, 0.307988120000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.789126840000000, 0.480874380000000, 0.692260910000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.827170890000000, 0.478616710000000, 0.930542400000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.789126840000000, 0.519125620000000, 0.192260910000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.827170890000000, 0.521383290000000, 0.430542400000000 ] mass: 87.620000 - symbol: La # 13 coordinates: [ 0.207941940000000, 0.482530870000000, 0.806761960000000 ] mass: 138.905470 - symbol: La # 14 coordinates: [ 0.177305840000000, 0.461542000000000, 0.567991630000000 ] mass: 138.905470 - symbol: La # 15 coordinates: [ 0.207941940000000, 0.517469130000000, 0.306761960000000 ] mass: 138.905470 - symbol: La # 16 coordinates: [ 0.177305840000000, 0.538458000000000, 0.067991630000000 ] mass: 138.905470 - symbol: Br # 17 coordinates: [ 0.022320710000000, 0.195849360000000, 0.868568510000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.009123720000000, 0.183278430000000, 0.750596160000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.996638870000000, 0.185638320000000, 0.629227770000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.022320710000000, 0.804150640000000, 0.368568510000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.009123720000000, 0.816721570000000, 0.250596160000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.106472620000000, 0.278944220000000, 0.991890780000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.996638870000000, 0.814361680000000, 0.129227770000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.157770550000000, 0.669287590000000, 0.895661560000000 ] mass: 79.904000 - symbol: Br # 25 coordinates: [ 0.106472620000000, 0.721055780000000, 0.491890780000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.161998560000000, 0.609608910000000, 0.705683730000000 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.157770550000000, 0.330712410000000, 0.395661560000000 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.161998560000000, 0.390391090000000, 0.205683730000000 ] mass: 79.904000 - symbol: Br # 29 coordinates: [ 0.346776870000000, 0.865932550000000, 0.797009700000000 ] mass: 79.904000 - 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symbol: Sr # 3 coordinates: [ 0.333443190000000, 0.966510560000000, 0.431245320000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.295858170000000, 0.993739090000000, 0.192400970000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.678169530000000, 0.020743770000000, 0.568354600000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.715725130000000, 0.017321560000000, 0.807988120000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.678169530000000, 0.979256230000000, 0.068354600000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.715725130000000, 0.982678440000000, 0.307988120000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.789126840000000, 0.480874380000000, 0.692260910000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.827170890000000, 0.478616710000000, 0.930542400000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.789126840000000, 0.519125620000000, 0.192260910000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.827170890000000, 0.521383290000000, 0.430542400000000 ] mass: 87.620000 reduced_to: 12 - symbol: La # 13 coordinates: [ 0.207941940000000, 0.482530870000000, 0.806761960000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.177305840000000, 0.461542000000000, 0.567991630000000 ] mass: 138.905470 reduced_to: 14 - symbol: La # 15 coordinates: [ 0.207941940000000, 0.517469130000000, 0.306761960000000 ] mass: 138.905470 reduced_to: 15 - symbol: La # 16 coordinates: [ 0.177305840000000, 0.538458000000000, 0.067991630000000 ] mass: 138.905470 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.022320710000000, 0.195849360000000, 0.868568510000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.009123720000000, 0.183278430000000, 0.750596160000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.996638870000000, 0.185638320000000, 0.629227770000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.022320710000000, 0.804150640000000, 0.368568510000000 ] mass: 79.904000 reduced_to: 20 - 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symbol: Br # 39 coordinates: [ 0.496172090000000, 0.686886460000000, 0.250562940000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.481326440000000, 0.692282100000000, 0.128992540000000 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 41 coordinates: [ 0.603348950000000, 0.242017440000000, 0.990372610000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.603348950000000, 0.757982560000000, 0.490372610000000 ] mass: 79.904000 reduced_to: 42 - symbol: Br # 43 coordinates: [ 0.661672610000000, 0.843859270000000, 0.899728890000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.670879200000000, 0.885252970000000, 0.701438510000000 ] mass: 79.904000 reduced_to: 44 - symbol: Br # 45 coordinates: [ 0.661672610000000, 0.156140730000000, 0.399728890000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.670879200000000, 0.114747030000000, 0.201438510000000 ] mass: 79.904000 reduced_to: 46 - symbol: Br # 47 coordinates: [ 0.845171980000000, 0.611824540000000, 0.797770530000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 48 coordinates: [ 0.863116900000000, 0.658078970000000, 0.600044740000000 ] mass: 79.904000 reduced_to: 48 - symbol: Br # 49 coordinates: [ 0.845171980000000, 0.388175460000000, 0.297770530000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.863116900000000, 0.341921030000000, 0.100044740000000 ] mass: 79.904000 reduced_to: 50 - symbol: Br # 51 coordinates: [ 0.918551760000000, 0.252078450000000, 0.509590740000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 52 coordinates: [ 0.918551760000000, 0.747921550000000, 0.009590740000000 ] mass: 79.904000 reduced_to: 52supercell: lattice: - [ 7.660901480000000, 0.000000000000000, -0.006784500000000 ] # a - [ 0.000000000000000, 14.194935400000000, 0.000000000000000 ] # b - [ -1.031150500000000, 0.000000000000000, 29.898606510000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.333443190000000, 0.016744720000000, 0.931245320000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.333443190000000, 0.516744720000000, 0.931245320000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.295858170000000, 0.003130455000000, 0.692400970000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.295858170000000, 0.503130455000000, 0.692400970000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.333443190000000, 0.483255280000000, 0.431245320000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.333443190000000, 0.983255280000000, 0.431245320000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.295858170000000, 0.496869545000000, 0.192400970000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.295858170000000, 0.996869545000000, 0.192400970000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.678169530000000, 0.010371885000000, 0.568354600000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.678169530000000, 0.510371885000000, 0.568354600000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.715725130000000, 0.008660780000000, 0.807988120000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.715725130000000, 0.508660780000000, 0.807988120000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.678169530000000, 0.489628115000000, 0.068354600000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.678169530000000, 0.989628115000000, 0.068354600000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.715725130000000, 0.491339220000000, 0.307988120000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.715725130000000, 0.991339220000000, 0.307988120000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 17 coordinates: [ 0.789126840000000, 0.240437190000000, 0.692260910000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.789126840000000, 0.740437190000000, 0.692260910000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.827170890000000, 0.239308355000000, 0.930542400000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.827170890000000, 0.739308355000000, 0.930542400000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.789126840000000, 0.259562810000000, 0.192260910000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.789126840000000, 0.759562810000000, 0.192260910000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.827170890000000, 0.260691645000000, 0.430542400000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.827170890000000, 0.760691645000000, 0.430542400000000 ] mass: 87.620000 reduced_to: 23 - symbol: La # 25 coordinates: [ 0.207941940000000, 0.241265435000000, 0.806761960000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 26 coordinates: [ 0.207941940000000, 0.741265435000000, 0.806761960000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 27 coordinates: [ 0.177305840000000, 0.230771000000000, 0.567991630000000 ] mass: 138.905470 reduced_to: 27 - symbol: La # 28 coordinates: [ 0.177305840000000, 0.730771000000000, 0.567991630000000 ] mass: 138.905470 reduced_to: 27 - symbol: La # 29 coordinates: [ 0.207941940000000, 0.258734565000000, 0.306761960000000 ] mass: 138.905470 reduced_to: 29 - symbol: La # 30 coordinates: [ 0.207941940000000, 0.758734565000000, 0.306761960000000 ] mass: 138.905470 reduced_to: 29 - symbol: La # 31 coordinates: [ 0.177305840000000, 0.269229000000000, 0.067991630000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 32 coordinates: [ 0.177305840000000, 0.769229000000000, 0.067991630000000 ] mass: 138.905470 reduced_to: 31 - symbol: Br # 33 coordinates: [ 0.022320710000000, 0.097924680000000, 0.868568510000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.022320710000000, 0.597924680000000, 0.868568510000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.009123720000000, 0.091639215000000, 0.750596160000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.009123720000000, 0.591639215000000, 0.750596160000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 37 coordinates: [ 0.996638870000000, 0.092819160000000, 0.629227770000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.996638870000000, 0.592819160000000, 0.629227770000000 ] mass: 79.904000 reduced_to: 37 - 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